Towards understanding the magnetism of Os(IV) complexes: an ab initio insight

2021 ◽  
Author(s):  
Liviu Ungur ◽  
Katharina Pallitsch ◽  
Zeid Abdullah ALOthman ◽  
Abdullah Al-Kahtani ◽  
Vladimir Arion ◽  
...  
Keyword(s):  
Ab Initio ◽  
Caspt2 Calculations

The magnetism of a recently synthesized trans-[Os$^{\text IV}$Cl$_{4}$($\kappa$N$_{1}$-Hind)$_{2}$] complex (5$d^{4}$-system), where Hind$=$2H-indazole, was studied experimentally and theoretically. Relativistic CASSCF/CASPT2 calculations for this and model [Os$^{\text IV}$Cl$_{6}]^{2-}$ complexes were employed to...

scholarly journals Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

2008 ◽  
Vol 4 (4) ◽  
pp. 586-594 ◽  
Author(s):  
Ben Swerts ◽  
Liviu F. Chibotaru ◽  
Roland Lindh ◽  
Luis Seijo ◽  
Zoila Barandiaran ◽  
...  
Keyword(s):  
Ab Initio ◽  
Model Potentials ◽  
Caspt2 Calculations

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

An ab initio pair potential for Ne2 and the equilibrium properties of neon

1998 ◽  
Vol 95 (3) ◽  
pp. 471-475 ◽  
Author(s):  
GREG GROCHOLA SALVY RUSSO IAN SNOOK
Keyword(s):  
Ab Initio ◽  
Pair Potential
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